data_A1IBT
# 
_chem_comp.id                                    A1IBT 
_chem_comp.name                                  "2-selanylbenzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H6 O2 Se" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "2-hydroselenobenzoic acid" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-14 
_chem_comp.pdbx_modified_date                    2025-05-16 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        201.081 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IBT 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        9FAI 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
A1IBT SE1 SE1 SE 0 0 N N N N N N -5.148 -0.005 16.707 1.755  -0.383 -0.018 SE1 A1IBT 1  
A1IBT C2  C1  C  0 1 Y N N N N N -5.722 1.696  16.216 -0.182 -0.687 -0.007 C2  A1IBT 2  
A1IBT C3  C2  C  0 1 Y N N N N N -5.432 2.468  15.039 -1.060 0.398  -0.001 C3  A1IBT 3  
A1IBT C4  C3  C  0 1 N N N N N N -4.932 1.894  13.725 -0.535 1.778  -0.003 C4  A1IBT 4  
A1IBT O5  O1  O  0 1 N N N N N N -5.575 2.277  12.643 -1.385 2.823  0.003  O5  A1IBT 5  
A1IBT O6  O2  O  0 1 N N N N N N -3.978 1.051  13.781 0.665  1.972  -0.009 O6  A1IBT 6  
A1IBT C7  C4  C  0 1 Y N N N N N -5.741 3.820  14.976 -2.438 0.172  0.007  C7  A1IBT 7  
A1IBT C8  C5  C  0 1 Y N N N N N -6.369 4.454  16.024 -2.922 -1.120 0.008  C8  A1IBT 8  
A1IBT C9  C6  C  0 1 Y N N N N N -6.694 3.759  17.171 -2.046 -2.190 0.002  C9  A1IBT 9  
A1IBT C10 C7  C  0 1 Y N N N N N -6.397 2.414  17.287 -0.680 -1.974 -0.010 C10 A1IBT 10 
A1IBT H1  H1  H  0 1 N N N N N N -5.719 -0.357 18.004 2.057  -0.338 1.512  H1  A1IBT 11 
A1IBT H2  H2  H  0 1 N N N N N N -5.220 1.825  11.886 -0.994 3.707  0.002  H2  A1IBT 12 
A1IBT H7  H3  H  0 1 N N N N N N -5.485 4.383  14.091 -3.124 1.007  0.012  H7  A1IBT 13 
A1IBT H8  H4  H  0 1 N N N N N N -6.609 5.504  15.948 -3.988 -1.296 0.014  H8  A1IBT 14 
A1IBT H9  H5  H  0 1 N N N N N N -7.185 4.271  17.986 -2.430 -3.200 0.004  H9  A1IBT 15 
A1IBT H10 H6  H  0 1 N N N N N N -6.671 1.886  18.189 -0.001 -2.814 -0.015 H10 A1IBT 16 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
A1IBT SE1 C2  SING N N 1  
A1IBT C2  C3  DOUB Y N 2  
A1IBT C3  C4  SING N N 3  
A1IBT C4  O5  SING N N 4  
A1IBT C4  O6  DOUB N N 5  
A1IBT C3  C7  SING Y N 6  
A1IBT C7  C8  DOUB Y N 7  
A1IBT C8  C9  SING Y N 8  
A1IBT C9  C10 DOUB Y N 9  
A1IBT C10 C2  SING Y N 10 
A1IBT SE1 H1  SING N N 11 
A1IBT O5  H2  SING N N 12 
A1IBT C7  H7  SING N N 13 
A1IBT C8  H8  SING N N 14 
A1IBT C9  H9  SING N N 15 
A1IBT C10 H10 SING N N 16 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
A1IBT InChI            InChI                1.06  "InChI=1S/C7H6O2Se/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H,(H,8,9)" 
A1IBT InChIKey         InChI                1.06  UYXHJPFMESJIIY-UHFFFAOYSA-N                                  
A1IBT SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1ccccc1[SeH]"                                        
A1IBT SMILES           CACTVS               3.385 "OC(=O)c1ccccc1[SeH]"                                        
A1IBT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)C(=O)O)[SeH]"                                    
A1IBT SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)C(=O)O)[SeH]"                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1IBT 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "2-selanylbenzoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IBT "Create component" 2024-05-14 PDBE 
A1IBT "Initial release"  2025-05-21 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1IBT 
_pdbx_chem_comp_synonyms.name         "2-hydroselenobenzoic acid" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
